5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-[cyclopropyl(methyl)amino]propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

C40H67NO4 — CID 126758049

About 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-[cyclopropyl(methyl)amino]propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-[cyclopropyl(methyl)amino]propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 126758049) has the molecular formula C40H67NO4 and a molecular weight of 625.98 g/mol. Its IUPAC name is 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-[cyclopropyl(methyl)amino]propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-[cyclopropyl(methyl)amino]propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 126758049
• Molecular Formula: C40H67NO4
• Molecular Weight: 625.98 g/mol
• Exact Mass: 625.51
• IUPAC Name: 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-[cyclopropyl(methyl)amino]propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: CN(CCC[C@]12CCC[C@@H]1[C@H]1CCC3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2)C1CC1
• InChI: InChI=1S/C40H67NO4/c1-35(2,25-33(42)43)26-34(44)45-32-17-20-37(5)30(36(32,3)4)16-21-39(7)31(37)15-14-28-29-11-9-18-40(29,23-22-38(28,39)6)19-10-24-41(8)27-12-13-27/h27-32H,9-26H2,1-8H3,(H,42,43)/t28-,29-,30?,31?,32+,37+,38-,39-,40+/m1/s1
• InChIKey: PEMSWKXJJHKEBG-MKHFVZJPSA-N
• XLogP: 9.52
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.98
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-[cyclopropyl(methyl)amino]propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-[cyclopropyl(methyl)amino]propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (CID 126758049) is 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-[cyclopropyl(methyl)amino]propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-[cyclopropyl(methyl)amino]propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-[cyclopropyl(methyl)amino]propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is CN(CCC[C@]12CCC[C@@H]1[C@H]1CCC3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2)C1CC1.

What is the InChIKey of 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-[cyclopropyl(methyl)amino]propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is PEMSWKXJJHKEBG-MKHFVZJPSA-N. The full InChI is InChI=1S/C40H67NO4/c1-35(2,25-33(42)43)26-34(44)45-32-17-20-37(5)30(36(32,3)4)16-21-39(7)31(37)15-14-28-29-11-9-18-40(29,23-22-38(28,39)6)19-10-24-41(8)27-12-13-27/h27-32H,9-26H2,1-8H3,(H,42,43)/t28-,29-,30?,31?,32+,37+,38-,39-,40+/m1/s1.

What are the key properties of 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-[cyclopropyl(methyl)amino]propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-[cyclopropyl(methyl)amino]propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 625.98 g/mol, XLogP of 9.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-[cyclopropyl(methyl)amino]propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 126758049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).